We report a series of isoelectronic gold-caged metal clusters, M@Au14 (M = Zr, Hf), and anion clusters, M@Au14- (M = Sc, Y), all having a calculated HOMO-LUMO gap larger than the well-known tetrahedral cluster Au20-the 3D metal cluster with a very large measured HOMO-LUMO gap (1.77 eV). The clusters M@Au14 (M = Sc, Y) also exhibit a calculated electron affinity (EA) and vertical detachment energy (VDE) not only higher than the "superhalogen" icosahedral Al13 cluster but also possibly even higher than a Cl atom which has the highest (measured) elemental EA or VDE (3.61 eV).
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1021/ja055407o | DOI Listing |
Sci Rep
January 2025
Department of Chemistry, University of Massachusetts Boston, 100 Morrissey Blvd, Boston, MA, 02125, USA.
Oxidative stress, associated with excessive production of reactive oxygen and nitrogen species (ROS, RNS), contributes to the development and progression of many ailments, such as aging, cardiovascular diseases, Alzheimer's disease, Parkinson's disease, diabetes, cancer, preeclampsia or multiple sclerosis. While phenols and polyphenols are the most studied antioxidants structurally similar compounds such as anilines or thiophenols are sporadically analyzed despite their radical scavenging potential. This work assesses the impact of structural features of phenols and thiophenols on their antioxidant activity.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Technical Education, Uttar Pradesh, India.
In this work, Density Functional Theory (DFT) on Gaussian 09 W software was utilized to investigate the phenylephrine (PE) molecule (C9H13NO2). Firstly, the optimized structure of the PE molecule was obtained using B3LYP/6-311 + G (d, p) and CAM-B3LYP/6-311 + G (d, p) basis sets. The electron charge density is shown in Mulliken atomic charge as a bar chart and also as a color-filled map in Molecular Electrostatic Potential (MEP).
View Article and Find Full Text PDFNat Commun
January 2025
School of Materials Science and Engineering, Hunan University of Science and Technology, Xiangtan, China.
[n]Peri-acenes ([n]PA) have attracted great interest as promising candidates for nanoelectronics and spintronics. However, the synthesis of large [n]PA (n > 4) is extremely challenging due to their intrinsic open-shell radical character and high reactivity. Herein, we report the successful synthesis and isolation of a derivative (1) of peri-hexacene in crystalline form.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
December 2024
Department of Chemical Science and Technology, Kunming University, Kunming, Yunnan 650214, China. Electronic address:
The signal intensity ratio (SIR) is a crucial factor in advancing probe technology due to its direct impact on sensitivity and precision, particularly in applications such as medical imaging, environmental monitoring, and food safety testing. However, the development of high-SIR probes is challenged by complexities in fabrication, cost, and mechanical stability. In this study, we address these limitations by investigating the role of halogen atom substitutions in modulating the intermolecular binding energy and aggregation behavior of Ce-Salen Schiff base complexes.
View Article and Find Full Text PDFJ Biomol Struct Dyn
December 2024
Department of Chemistry, Dyal Singh College, University of Delhi, New Delhi, India.
From the most prevalent cancers, breast and lung cancers have a meager survival rate for both men and women. These two cancers are related to each other. Breast cancer can possibly spread to the lungs or the region between the lung and the chest wall.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!